Try beta.chemspider
3-(2-Phenylethyl)-2-thioxo-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
c1ccc(cc1)CCn2c(=O)c3c(ccs3)[nH]c2=S
InChI=1S/C14H12N2OS2/c17-13-12-11(7-9-19-12)15-14(18)16(13)8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,18)
PRWIOEGVJASEDF-UHFFFAOYSA-N
CSID:3653163, http://www.chemspider.com/Chemical-Structure.3653163.html (accessed 11:51, Apr 24, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.31 (Adapted Stein & Brown method) Melting Pt (deg C): 213.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-010 (Modified Grain method) Subcooled liquid VP: 2.54E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 196.8 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9532 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.878E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -9.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2133 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4006 (weeks-months) Biowin4 (Primary Survey Model) : 3.7789 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1546 Biowin6 (MITI Non-Linear Model): 0.0446 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8015 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.39E-006 Pa (2.54E-008 mm Hg) Log Koa (Koawin est ): 11.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.886 Octanol/air (Koa) model: 0.187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 0.937 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.9790 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.812 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1469 Log Koc: 3.167 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.979 (BCF = 9.534) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 4.86E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.046E+008 hours (8.524E+006 days) Half-Life from Model Lake : 2.232E+009 hours (9.299E+007 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00213 1.59 1000 Water 20.2 900 1000 Soil 79.7 1.8e+003 1000 Sediment 0.0984 8.1e+003 0 Persistence Time: 1.48e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight